Unimolecular thermal fragmentation of ortho-benzyne

Journal of Chemical Physics

Volumn 126, Issue 4, 2007, Pages

  Zhang, Xu ^a   MacCarone, Alan T ^a   Nimlos, Mark R ^b   Kato, Shuji ^a   Bierbaum, Veronica M ^a   Ellison, G Barney ^a   Ruscic, Branko ^c   Simmonett, Andrew C ^d   Allen, Wesley D ^d   Schaefer, Henry F ^d  

^a UNIVERSITY OF COLORADO   (United States)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

^c ARGONNE NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ORTHO-BENZYNE DIRADICAL; RETRO-DIELS-ALDER PROCESS; SUPERSONIC NOZZLE; THERMAL DISSOCIATION;

DISSOCIATION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MASS SPECTROMETRY; NOZZLES; PHOTOIONIZATION; SUPERSONIC FLOW;

MOLECULAR DYNAMICS;

EID: 33847697769     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2409927     Document Type: Article

References (152)

1. S. H. Bauer and C. F. Aten, J. Chem. Phys. 39, 1253 (1963).
2. J. H. Kiefer, L. J. Mizerka, M. R. Patel, and H. C. Wei, J. Phys. Chem. 89, 2013 (1985).
3. P. R. Westmoreland, A. M. Dean, J. B. Howard, and J. P. Longwell, J. Phys. Chem. 93, 8171 (1989).
4. W. Q. Deng, K. L. Han, J. P. Zhan, and G. Z. He, Chem. Phys. Lett. 288, 33 (1998).
5. L. V. Moskaleva, L. K. Madden, and M. C. Lin, Phys. Chem. Chem. Phys. 1, 3967 (1999).
6. H. Wang, A. Laskin, N. W. Moriarty, and M. Frenklach, Proc. Combust. Inst. 28, 1545 (2000).
7. R. R. Jones and R. G. Bergman, J. Am. Chem. Soc. 94, 660 (1972).
8. R. G. Bergman, Acc. Chem. Res. 6, 25 (1973).
9. J. B. Pedley, R. D. Naylor, and S. P. Kirby, Thermochemistry of Organic Compounds, 2nd ed. (Chapman and Hall, New York, 1986).
10. J. H. Kiefer, S. S. Sidhu, R. D. Kern, K. Xie, H. Chen, and L. B. Harding, Combust. Sci. Technol. 82, 101 (1992).
11. S. E. Stein and A. Fahr, J. Phys. Chem. 89, 3714 (1985).
12. W. R. Roth, O. Adamczak, R. Breuckmann, H. W. Lennartz, and R. Boese, Chem. Ber. 124, 2499 (1991).
13. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
14. S. J. Blanksby and G. B. Ellison, Acc. Chem. Res. 36, 255 (2003).
15. P. H. Kasai, E. Hedaya, and P. H. Kasai, J. Am. Chem. Soc. 91, 4364 (1969).
16. J. G. Radziszewski, M. R. Nimlos, P. R. Winter, and G. B. Ellison, J. Am. Chem. Soc. 118, 7400 (1996).
17. A. V. Friderichsen, J. G. Radziszewski, M. R. Nimlos, P. R. Winter, D. C. Dayton, D. E. David, and G. B. Ellison, J. Am. Chem. Soc. 123, 1977 (2001).
18. R. J. McMahon, M. C. McCarthy, C. A. Gottlieb, J. B. Dudek, J. F. Stanton, and P. Thaddeus, Astrophys. J. 590, L61 (2003).
19. V. Butcher, M. L. Costa, J. M. Dyke, A. R. Ellis, and A. Morris, Chem. Phys. 115, 261 (1987).
20. X. Zhang, Ph.D. thesis, Harvard University, 1995.
21. R. F. Gunion, M. K. Gilles, M. L. Polak, and W. C. Lineberger, Int. J. Mass. Spectrom. 117, 601 (1992).
22. G. E. Davico, V. M. Bierbaum, C. H. DePuy, G. B. Ellison, and R. R. Squires, J. Am. Chem. Soc. 117, 2590 (1995).
23. K. M. Ervin and V. F. DeTuri, J. Phys. Chem. A 106, 9947 (2002).
24. R. S. Berry, G. N. Spokes, and R. M. Stiles, J. Am. Chem. Soc. 82, 5240 (1960).
25. R. S. Berry, G. N. Spokes, and R. M. Stiles, J. Am. Chem. Soc. 84, 3570 (1962).
26. R. S. Berry, J. Clardy, and M. E. Schafer, J. Am. Chem. Soc. 86, 2738 (1964).
27. R. S. Berry, J. Clardy, and M. E. Schafer, Tetrahedron Lett. 15, 1003 (1965).
28. R. S. Berry, J. Clardy, and M. E. Schafer, Tetrahedron Lett. 15, 1011 (1965).
29. R. D. Brown, P. D. Godfrey, and M. Rodler, J. Am. Chem. Soc. 108, 1296 (1986).
30. S. G. Kukolich, C. Tanjaroom, M. C. McCarthy, and P. Thaddeus, J. Chem. Phys. 119, 4353 (2003).
31. S. G. Kukolich, M. C. McCarthy, and P. Thaddeus, J. Phys. Chem. A 108, 2645 (2004).
32. X. Zhang and P. Chen, J. Am. Chem. Soc. 114, 3147 (1992).
33. W. A. Goddard III, T. H. Dunning, Jr., W. J. Hunt, and P. J. Hay, Acc. Chem. Res. 6, 368 (1973).
34. D. G. Leopold, A. E. S. Miller, and W. C. Lineberger, J. Am. Chem. Soc. 108, 1379 (1986).
35. J. G. Radziszewski, B. A. Hess, and R. Zahradnik, J. Am. Chem. Soc. 114, 52 (1992).
36. Y. L. Guo and J. J. Grabowski, J. Am. Chem. Soc. 113, 5923 (1991).
37. J. M. Riveros, S. Ingemann, and N. M. M. Nibbering, J. Am. Chem. Soc. 113, 1053 (1991).
38. P. G. Wenthold and R. R. Squires, J. Am. Chem. Soc. 116, 6401 (1994).
39. P. G. Wenthold, J. Hu, and R. R. Squires, J. Am. Chem. Soc. 116, 6961 (1994).
40. X. Zhang, A. V. Friederichsen, S. Nandi, G. B. Ellison, D. E. David, J. T. McKinnon, T. G. Lindeman, D. C. Dayton, and M. R. Nimlos, Rev. Sci. Instrum. 74, 3077 (2003).
41. E. B. Jochnowitz, X. Zhang, M. R. Nimlos, M. E. Varner, J. F. Stanton, and G. B. Ellison, J. Phys. Chem. A 109, 3812 (2004).
42. O. L. Chapman, K. Mattes, C. L. McIntosh, J. Pacansky, G. V. Calder, and G. Orr, J. Am. Chem. Soc. 95, 6134 (1973).
43. A. L. Brown, D. C. Dayton, M. R. Nimlos, and J. W. Daily, Chemosphere 42, 663 (2001).
44. S. Nandi, P. A. Arnold, B. K. Carpenter, M. R. Nimlos, D. C. Dayton, and G. B. Ellison, J. Phys. Chem. A 105, 7514 (2001).
45. X. Zhang, V. M. Bierbaum, G. B. Ellison, and S. Kato, J. Chem. Phys. 120, 3531 (2004).
46. X. Zhang, S. Kato, V. M. Bierbaum, M. R. Nimlos, and G. B. Ellison, J. Phys. Chem. A 108, 9733 (2004).
47. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
48. A. K. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 388, 339 (1996).
49. Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830.
50. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
51. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
52. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley-Interscience, New York, 1986).
53. J. A. Pople and R. K. Nesbet, J. Chem. Phys. 22, 571 (1954).
54. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1st ed., revised (McGraw-Hill, New York, 1989).
55. B. O. Roos, in Ab Initio Methods in Quantum Chemistry, Part II, edited by, K. P. Lawley, (Wiley, New York, 1987), p. 399.
56. D. Cremer, in The Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollmann, H. F. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, 1998), Vol. 3, p. 1706.
57. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
58. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem. 10, 1 (1976).
59. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
60. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
61. J. Paldus, in New Horizons of Quantum Chemistry, edited by, P.-O. Löwdin, and, B. Pullmann, (Reidel, Dordrecht, 1983), p. 31.
62. R. J. Bartlett, C. E. Dykstra, and J. Paldus, in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, edited by, C. E. Dykstra, (Reidel, Dordrecht, 1984), p. 127.
63. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
64. J. Gauss, in The Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollmann, H. F. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, 1998), Vol. 1, p. 615.
65. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
66. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
67. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
68. J. Noga and R. J. Bartlett, J. Chem. Phys. 89, 3401 (1988).
69. G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
70. Y. J. Bomble, J. F. Stanton, M. Kallay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005).
71. A. G. Császár, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 108, 9751 (1998).
72. W. D. Allen, A. L. L. East, and A. G. Császár, in Structures and Conformations of Non-Rigid Molecules, edited by, J. Laane, M. Dakkouri, B. van der Vecken, and, H. Oberhammer, (Kluwer, Dordrecht, 1993), p. 343.
73. A. G. Császár, G. Tarczay, M. L. Leininger, O. L. Polyansky, J. Tennyson, and W. D. Allen, in Spectroscopy from Space, edited by, J. Demaison, and, K. Sarka, (Kluwer, Dordrecht, 2001), p. 317.
74. J. M. Gonzales, C. Pak, R. S. Cox, W. D. Allen, H. F. Schaefer, A. G. Császár, and G. Tarczay, Chem.-Eur. J. 9, 2173 (2003).
75. M. S. Schuurman, S. R. Muir, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 120, 11586 (2004).
76. D. Feller, J. Chem. Phys. 98, 7059 (1993).
77. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
78. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. Schaefer III, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994).
79. J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 182, 207 (1991).
80. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
81. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, and E. D. Simandiras, Chem. Phys. Lett. 120, 151 (1985).
82. E. D. Simandiras, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 133, 324 (1987).
83. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997).
84. J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
85. T. J. Lee and A. P. Rendell, J. Chem. Phys. 94, 6229 (1991).
86. J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett with contributions from A. A. Auer, D. B. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Juślius, W. J. Lauderdale, T. Metzroth, C. Michauk, K. Ruud, F. Schiffmann, and A. Tajti, and the integral packages: MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). See also J. F. Stanton, J. Gauss, J. D. Watts, P.. G. Szalay, and R. J. Bartlett, Int. J. Quantum Chem. 26, 879 (1992). For current version see http://www.aces2.de
87. J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett with contributions from A. A. Auer, D. B. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Juślius, W. J. Lauderdale, T. Metzroth, C. Michauk, K. Ruud, F. Schiffmann, and A. Tajti, and the integral packages: MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). See also J. F. Stanton, J. Gauss, J. D. Watts, P.. G. Szalay, and R. J. Bartlett, Int. J. Quantum Chem. 26, 879 (1992). For current version see http://www.aces2.de
88. H.-J. Werner, P. J. Knowles, M. Schütz, MOLPRO, version 2002.6, 2002; http://www.molpro.net
89. E. Apr̀, T. L. Windus, T. P. Straatsma, NWCHEM, a computational chemistry package for parallel computers, version 4.7, Pacific Northwest National Laboratory, Richland, Washington, 2005.
90. R. A. Kendall, E. Apra, D. E. Bernhold, Comput. Phys. Commun. 128, 260 (2000).
91. M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005). The CCSDT(Q) computations were performed with MRCC, a string-based many-body program written by Mihály Kállay.
92. S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, J. Phys. Chem. Ref. Data Suppl. 17, 1 (1988). All data taken from the NIST Negative Ion Energetics Database: NIST Standard Reference Database Number 69, June 2005 Release.
93. K.-C. Lau and C.-Y. Ng, Acc. Chem. Res. 39, 823 (2006).
94. B. Ruscic, A. F. Wagner, L. B. Harding, J. Phys. Chem. A 106, 2727 (2002).
95. B. Ruscic, J. E. Boggs, A. Burcat, J. Phys. Chem. Ref. Data 34, 573 (2005).
96. Y. Shi and K. M. Ervin, Chem. Phys. Lett. 318, 149 (2000).
97. C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. (U.S.) Circ. No. 467 (U.S. GPO, Washington, D.C., 1971.
98. W. T. Borden, R. J. Loncharich, and K. N. Houk, Annu. Rev. Phys. Chem. 39, 213 (1988).
99. K. N. Houk, R. J. Loncharich, J. F. Blake, and W. L. Jorgensen, J. Am. Chem. Soc. 111, 9172 (1989).
100. K. N. Houk, Y. Li, and J. D. Evanseck, Angew. Chem., Int. Ed. Engl. 31, 682 (1992).
101. H. H. Wenk, M. Winkler, and W. Sander, Angew. Chem., Int. Ed. 42, 502 (2003).
102. See EPAPS Document No. E-JCPSA6-126-003702 for a pdf file containing optimum geometric structures of o -benzyne, acetylene, diacetylene, and the retro-Diels-Alder transition state at several levels of theory, as well as CCSD(T)/cc-pVDZ harmonic vibrational frequencies for these stationary points. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps. html).
103. L. V. Gurvich, I. V. Veyts, C. B. Alcock, and V. S. Iorish, Thermodynamic Properties of Individual Substances, 4th ed., Vol. 2, Parts 1 & 2 (Hemisphere, New York, 1991).
104. J. Gauss and J. F. Stanton, J. Phys. Chem. A 104, 2865 (2000).
105. A. C. Scheiner, H. F. Schaefer, and B. Liu, J. Am. Chem. Soc. 111, 3118 (1989).
106. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem. 23, 199 (1989).
107. P. D. Jarowski, M. D. Wodrich, C. S. Wannere, P. v. R. Schleyer, and K. N. Houk, J. Am. Chem. Soc. 126, 15036 (2004).
108. M. Herman, A. Campargue, M. I. El Idrissi, and J. Vander Auwera, J. Phys. Chem. Ref. Data 32, 921 (2003).
109. K. L. Bak, J. Gauss, P. Jørgensen, J. Olsen, T. Helgaker, and J. F. Stanton, J. Chem. Phys. 114, 6548 (2001).
110. R. B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry (Academic, New York, 1970).
111. A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys. 103, 3440 (1995).
112. Of principal concern is the following text from Wang et al. regarding the barrier (critical energy) of the reaction: "Single-point calculations at CASSCF(6,6) MP26-31G (d) and CASSCF(6,6) MP2/cc-pVTZ yielded a critical energy, E0, equal to 87 and 72 kcal mol-1, respectively. The enthalpy of reaction of o- C6 H4 → C2 H2 + C4 H2 was predicted to be 60 and 44 kcal mol-1 with the 6-31G (d) and cc-pVTZ basis sets, respectively. These values differ by nearly the same amount as that of the critical energy. Correcting the reaction enthalpies by the thermochemical data of Table, and assuming that the same correction can be made for the critical energy, we obtained E0 =83 and 84 kcal mol-1 with the 6-31G (d) and cc-pVTZ basis sets, respectively. These values are supported by a single-point CASPT2/ANO-S calculation, which gave 83 kcal mol-1. " According to the data in our Table, the sensitivity of the reaction energetics to the 6-31G (d) →cc-pVTZ basis set improvement should be much less severe than roughly 15 kcal mol-1. In addition, the CASMP2 method of McDouall et al. employed with the cc-pVTZ basis should not fail so seriously for this problem. [J. J. W. McDouall, K. Peasley, and M. A. Robb, Chem. Phys. Lett. 148, 183 (1988)].
113. M. A. Temsamani and M. Herman, J. Chem. Phys. 102, 6371 (1995).
114. C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 113, 1447 (2000).
115. M. Allan, J. Chem. Phys. 80, 6020 (1984).
116. F. Vila, P. Borowski, and K. D. Jordan, J. Phys. Chem. A 104, 9009 (2000).
117. K. M. Pamidimukkala, R. D. Kern, M. R. Patel, H. C. Wei, and J. H. Kiefer, J. Phys. Chem. 91, 2148 (1987).
118. B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszevski, S. J. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, J. Phys. Chem. A 108, 9979 (2004).
119. B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, J. Phys.: Conf. Ser. 16, 561 (2005).
120. B. Ruscic, McGraw-Hill Encyclopedia of Science and Technology (McGraw-Hill, New York, 2004), p. 3.
121. B. Ruscic, R. E. Pinzon, M. L. Morton, N. K. Srinivasan, M. C. Su, J. W. Sutherland, and J. V. Michael, J. Phys. Chem. A 110, 6592 (2006).
122. B. Ruscic, M. Litorja, and R. L. Asher, J. Phys. Chem. A 103, 8625 (1999).
123. M. Litorja and B. Ruscic, J. Chem. Phys. 107, 9852 (1997).
124. J. A. Blush, P. Chen, R. T. Wiedmann, and M. G. White, J. Chem. Phys. 98, 3557 (1993).
125. G. Herzberg, Proc. R. Soc. London, Ser. A 262, 291 (1961).
126. F. D. Rossini, J. Res. Natl. Bur. Stand. 6, 37 (1931).
127. F. D. Rossini, J. Res. Nat. Bur. Stand. 7, 329 (1931).
128. W. A. Roth and H. Banse, Arch. Eisenhuettenwes. 6, 43 (1932).
129. F. D. Rossini, Chem. Rev. (Washington, D.C.) 27, 1 (1940).
130. D. A. Pittam and G. Pilcher, J. Chem. Soc., Faraday Trans. 1 68, 2224 (1972).
131. A. Dale, C. Lythall, J. Aucott, and C. Sayer, Thermochim. Acta 382, 47 (2002).
132. Y. I. Alexsandrov, E. N. Korchagina, and A. G. Chunovkina, Meas. Tech. 45, 268 (2002).
133. Y. I. Alexandrov, Thermochim. Acta 382, 55 (2002).
134. E. J. Prosen, R. Gilmont, and F. D. Rossini, J. Res. Natl. Bur. Stand. 34, 65 (1945).
135. W. H. Johnson, E. J. Prosen, and F. D. Rossini, J. Res. Natl. Bur. Stand. 39, 49 (1947).
136. W. D. Good and N. K. Smith, J. Chem. Eng. Data 14, 102 (1969).
137. J. Coops, D. Mulder, J. W. Dienske, and J. Smittenberg, Rev. Trav. Chim. 65, 128 (1946).
138. V. Majer and V. Svoboda, Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation (Blackwell, Oxford, 1985).
139. N. S. Osborne and D. C. Ginnings, J. Res. Natl. Bur. Stand. 39, 453 (1947).
140. N. L. Yarym-Agaev, N. N. Feodosev, and K. G. Skorikov, Zh. Oxford. Fiz. Khim. 24, 1061 (1950).
141. R. J. L. Andon, J. D. Cox, E. F. G. Herington, and J. F. Martin, Trans. Faraday Soc. 53, 1074 (1957).
142. D. W. Scott, G. B. Guthrie, J. F. Messerly, S. S. Todd, W. T. Berg, I. A. Hossenlopp, and J. P. McCullough, J. Phys. Chem. 66, 911 (1962).
143. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989).
144. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed., Vol. 1, Parts 1 & 2 (Hemisphere, New York, 1989).
145. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, Thermochemical Tables., 3rd ed., J. Phys. Chem. Ref. Data Suppl. 14, 1 (1985).
146. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables., 4th ed., J. Phys. Chem. Ref. Data Monogr. 9 (1998).
147. B. J. McBride and S. Gordon, Properties and Coefficients: Computer Program for Calculating and Fitting Thermodynamic Functions, NASA Ref. Pub. 1271 (NASA, Cleveland, 1992).
148. A. P. Hitchcock and J. D. Laposa, J. Mol. Spectrosc. 54, 223 (1975).
149. M. E. Jacox, J. Phys. Chem. Ref. Data 32, 1 (2003).
150. M. E. Jacox, J. Phys. Chem. Ref. Data Monogr. 3 (1994).
151. S. J. Klippenstein, L. B. Harding, and Y. Georgievskii, Appl. Categ. Struct. (submitted).
152. T. L. Conner, W. A. Lonneman, and R. L. Seila, J. Air Waste Manage. Assoc. 45, 383 (1995).